8004-0518 Screening compound: ethyl 2-cyano-3-(4-nitrophenyl)-3-oxopropanoate

8004-0518 Screening compound: ethyl 2-cyano-3-(4-nitrophenyl)-3-oxopropanoate
8004-0518 Screening compound: ethyl 2-cyano-3-(4-nitrophenyl)-3-oxopropanoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8004-0518
ethyl 2-cyano-3-(4-nitrophenyl)-3-oxopropanoate

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

8004-0518

Molecular Formula

C12H10N2O5 (C12 H10 N2 O5)

Compound Name

ethyl 2-cyano-3-(4-nitrophenyl)-3-oxopropanoate

IUPAC name

ethyl 2-cyano-3-(4-nitrophenyl)-3-oxopropanoate

SMILES

CCOC(C(C(c(cc1)ccc1[N+]([O-])=O)=O)C#N)=O

InChI

InChI=1S/C12H10N2O5/c1-2-19-12(16)10(7-13)11(15)8-3-5-9(6-4-8)14(17)18/h3-6,10H,2H2,1H3/t10-/m0/s1

InChI Key

UKBSTFRRKWGHPS-JTQLQIEISA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

262.22

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.621

Distribution Coefficient, logD

-0.871

Water Solubility, LogSw

-2.18

Polar Surface Area

85.168

Acid Dissociation Constant (pKa)

4.91

Base Dissociation Constant (pKb)

-7.10

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

25.00

References: we are preparing a list of scientific research reports with 8004-0518 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8004-0518?
Check Price and Availability of 8004-0518, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 8004-0518 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8004-0518
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8004-0518
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of 8004-0518 available by request